Task 38658344

Name	test_171-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND3116_0
Workunit	31601930
Created	24 Oct 2026, 12:34:21 UTC
Sent	24 Oct 2026, 12:40:12 UTC
Report deadline	29 Oct 2026, 12:40:12 UTC
Received	24 Oct 2026, 22:51:27 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	611806
Run time	48 min 19 sec
CPU time	45 min 49 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	5,030.17 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	663.40 MB
Peak swap size	5.20 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:46:31 (20304): wrapper (7.9.26016): starting
11:46:31 (20304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
11:46:32 (20304): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:46:32 (20304): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\8\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\8\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835140} normal block at 0x00000226450CF820, 8 bytes long.
 Data: <  EE&   > 00 00 45 45 26 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000226450D48E0, 1080 bytes long.
 Data: < P      4       > C8 50 00 00 CD CD CD CD 34 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000226450D1CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:14:46 (6900): wrapper (7.9.26016): starting
12:14:46 (6900): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1484} normal block at 0x000001F498566240, 8 bytes long.
 Data: <        > 00 00 EB 99 F4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001F498566A40, 1080 bytes long.
 Data: < A      P       > EC 41 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
13:15:58 (9980): wrapper (7.9.26016): starting
13:15:58 (9980): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:37:51 (9980): C:/Windows/system32/cmd.exe exited; CPU time 1268.765625
13:37:51 (9980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 24751156 bytes.
Dumping objects ->
{1573} normal block at 0x00000209D51F5680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1562} normal block at 0x00000209D51F5300, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1551} normal block at 0x00000209D51F4FF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1540} normal block at 0x00000209D51F5290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1529} normal block at 0x00000209D51F4F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1498} normal block at 0x00000209D51DD590, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1487} normal block at 0x00000209D51DB830, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {1484} normal block at 0x00000209D51F5C30, 8 bytes long.
 Data: <  p     > 00 00 70 D5 09 02 00 00 
{885} normal block at 0x00000209D51DE390, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{307} normal block at 0x00000209D51F6180, 8 bytes long.
 Data: <po      > 70 6F 1F D5 09 02 00 00 
{298} normal block at 0x00000209D51E68A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000209D51F5BE0, 16 bytes long.
 Data: <xn              > 78 6E 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000209D51F6A90, 16 bytes long.
 Data: <Pn              > 50 6E 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000209D51F0890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000209D51F65E0, 16 bytes long.
 Data: <(n              > 28 6E 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000209D51F64F0, 16 bytes long.
 Data: < n              > 00 6E 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000209D51F6A40, 16 bytes long.
 Data: < m              > D8 6D 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000209D51F64A0, 16 bytes long.
 Data: < m              > B0 6D 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000209D51F5220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000209D51F61D0, 16 bytes long.
 Data: <                > C8 93 1E D5 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000209D51F0050, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000209D51F6310, 16 bytes long.
 Data: <                > A0 93 1E D5 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000209D51F6590, 16 bytes long.
 Data: <x               > 78 93 1E D5 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000209D51F60E0, 16 bytes long.
 Data: <P               > 50 93 1E D5 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000209D51F6400, 16 bytes long.
 Data: <(               > 28 93 1E D5 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000209D51F69F0, 16 bytes long.
 Data: <                > 00 93 1E D5 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000209D51F69A0, 16 bytes long.
 Data: <                > D8 92 1E D5 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209D51F0EF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000209D51F6AE0, 16 bytes long.
 Data: <                > B0 92 1E D5 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000209D51E92B0, 320 bytes long.
 Data: < j              > E0 6A 1F D5 09 02 00 00 F0 0E 1F D5 09 02 00 00 
{277} normal block at 0x00000209D51F5F50, 16 bytes long.
 Data: < m              > 90 6D 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000209D51F6950, 16 bytes long.
 Data: <hm              > 68 6D 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000209D51F07D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000209D51F6090, 16 bytes long.
 Data: <@m              > 40 6D 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000209D51F02F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000209D51F6450, 16 bytes long.
 Data: < l              > 88 6C 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000209D51F5D20, 16 bytes long.
 Data: <`l              > 60 6C 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000209D51F6360, 16 bytes long.
 Data: <8l              > 38 6C 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000209D51F6900, 16 bytes long.
 Data: < l              > 10 6C 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000209D51F63B0, 16 bytes long.
 Data: < k              > E8 6B 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000209D51F5B90, 16 bytes long.
 Data: < k              > C0 6B 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000209D51F68B0, 16 bytes long.
 Data: < V              > 10 56 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000209D51F5610, 40 bytes long.
 Data: < h              > B0 68 1F D5 09 02 00 00 90 D5 1D D5 09 02 00 00 
{263} normal block at 0x00000209D51F6860, 16 bytes long.
 Data: < k              > A0 6B 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000209D51F67C0, 16 bytes long.
 Data: <xk              > 78 6B 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000209D51F0CB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000209D51F6770, 16 bytes long.
 Data: <Pk              > 50 6B 1F D5 09 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000209D51F6B50, 992 bytes long.
 Data: <pg              > 70 67 1F D5 09 02 00 00 B0 0C 1F D5 09 02 00 00 
{95} normal block at 0x00000209D51F0470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000209D51EF440, 16 bytes long.
 Data: <`               > 60 DF 1D D5 09 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000209D51DDF60, 40 bytes long.
 Data: <@       p       > 40 F4 1E D5 09 02 00 00 70 04 1F D5 09 02 00 00 
{72} normal block at 0x00000209D51EF300, 16 bytes long.
 Data: <                > 80 EA B6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000209D51EF580, 16 bytes long.
 Data: <@               > 40 E9 B6 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000209D51EFD50, 16 bytes long.
 Data: < W              > F8 57 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000209D51EF080, 16 bytes long.
 Data: < W              > D8 57 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000209D51EF350, 16 bytes long.
 Data: <P               > 50 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000209D51EFA80, 16 bytes long.
 Data: <0               > 30 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000209D51EFBC0, 16 bytes long.
 Data: <                > E0 02 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000209D51EF490, 16 bytes long.
 Data: <                > 10 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000209D51EFB20, 16 bytes long.
 Data: <p               > 70 04 B3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000209D51EFB70, 16 bytes long.
 Data: <                > 18 C0 B1 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>